Dear All, I am considering conducting a simulation of a polymeric system in gromacs. I would like to use the COMPASS forcefield as it has a complete parameter set for my molecule.
I believe the majority of the implementation is simple (though long and fiddly). However, it has Bond-Dihedral and Angle-Dihedral cross terms. These terms are not listed in either Chapter 4 or 5 of the Manual. Which leads me to believe that they are not implemented. However CMAP dihedrals are not documented in chapters 4 & 5 and they are implemented in the code. I therefore had a quick look in src/gmxlib/ifunc.c and couldn't see those terms. However, my knowledge of the layout of the source code is extremely limited so I could be looking in the wrong place, and thought it best to ask. Are Bond-Dihedral and Angle-Dihedral cross terms available in gromacs 4.5.5? Thanks, Richard -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
